#5-methoxy, 1,4-Naphthoquinone        
#Agnes 10/09  
CONFLIST N5O        N5OBK N5O-1 N5ODM

NATOM    N5ODM      0
NATOM    N5OBK      0
NATOM    N5O-1      22

IATOM    N5O-1  C1  0
IATOM    N5O-1  O1  1
IATOM    N5O-1  C2  2
IATOM    N5O-1  H2  3
IATOM    N5O-1  C3  4
IATOM    N5O-1  H3  5
IATOM    N5O-1  C4  6
IATOM    N5O-1  O4  7
IATOM    N5O-1  C5  8
IATOM    N5O-1  C5M 9
IATOM    N5O-1  C6  10
IATOM    N5O-1  H6  11
IATOM    N5O-1  C7  12
IATOM    N5O-1  H7  13
IATOM    N5O-1  C8  14
IATOM    N5O-1  H8  15
IATOM    N5O-1  C9  16
IATOM    N5O-1  C10 17
IATOM    N5O-1 1H5M 18
IATOM    N5O-1 2H5M 19
IATOM    N5O-1 3H5M 20
IATOM    N5O-1  O5  21


ATOMNAME N5O-1    0  C1
ATOMNAME N5O-1    1  O1 
ATOMNAME N5O-1    2  C2 
ATOMNAME N5O-1    3  H2 
ATOMNAME N5O-1    4  C3 
ATOMNAME N5O-1    5  H3 
ATOMNAME N5O-1    6  C4 
ATOMNAME N5O-1    7  O4 
ATOMNAME N5O-1    8  C5 
ATOMNAME N5O-1    9  C5M 
ATOMNAME N5O-1   10  C6 
ATOMNAME N5O-1   11  H6 
ATOMNAME N5O-1   12  C7 
ATOMNAME N5O-1   13  H7 
ATOMNAME N5O-1   14  C8 
ATOMNAME N5O-1   15  H8 
ATOMNAME N5O-1   16  C9 
ATOMNAME N5O-1   17  C10 
ATOMNAME N5O-1   18 1H5M
ATOMNAME N5O-1   19 2H5M
ATOMNAME N5O-1   20 3H5M 
ATOMNAME N5O-1   21  O5

#1.Basic conformer Information: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   N5O-1      0

PKA      N5O-1      0.0

ELECTRON N5O-1      1

EM       N5O-1      0.0

RXN      N5O-1      -18.442


#2.Structure connectivity
#NEUTRAL-----------
#ONNECT   conf atom  orbital  ires conn ires conn ires conn ires conn ires conn
#ONNECT |-----|----|---------|----|----|----|----|----|----|----|----|----|----|
CONNECT  N5O-1  C1  sp2       0     O1  0     C2  0     C9
CONNECT  N5O-1  O1  s         0     C1
CONNECT  N5O-1  C2  sp2       0     H2  0     C1  0     C3
CONNECT  N5O-1  H2  s         0     C2
CONNECT  N5O-1  C3  sp2       0     C2  0     H3  0     C4
CONNECT  N5O-1  H3  s         0     C3
CONNECT  N5O-1  C4  sp2       0     C3  0     O4  0     C10
CONNECT  N5O-1  O4  s         0     C4
CONNECT  N5O-1  C5  sp2       0     C10 0     O5  0     C6
CONNECT  N5O-1  C5M sp3       0     O5  0    1H5M 0    2H5M 0    3H5M
CONNECT  N5O-1  C6  sp2       0     C5  0     C7  0     H6
CONNECT  N5O-1  H6  s         0     C6
CONNECT  N5O-1  C7  sp2       0     C8  0     C6  0     H7
CONNECT  N5O-1  H7  s         0     C7
CONNECT  N5O-1  C8  sp2       0     C7  0     C9  0     H8
CONNECT  N5O-1  H8  s         0     C8
CONNECT  N5O-1  C9  sp2       0     C1  0     C8  0     C10
CONNECT  N5O-1  C10 sp2       0     C4  0     C5  0     C9
CONNECT  N5O-1 1H5M s         0     C5M
CONNECT  N5O-1 2H5M s         0     C5M
CONNECT  N5O-1 3H5M s         0     C5M
CONNECT  N5O-1  O5  sp2       0     C5M 0     C5

#3.Atom Parameters: Partial charges and Radii
#23456789A123456789B123456789C
RADIUS   N5O    C1  1.70
RADIUS   N5O    O1  1.40
RADIUS   N5O    C2  1.70
RADIUS   N5O    H2  1.00
RADIUS   N5O    C3  1.70
RADIUS   N5O    H3  1.00
RADIUS   N5O    C4  1.70
RADIUS   N5O    O4  1.40
RADIUS   N5O    C5  1.70
RADIUS   N5O    C5M 1.70
RADIUS   N5O    C6  1.70
RADIUS   N5O    H6  1.00
RADIUS   N5O    C7  1.70
RADIUS   N5O    H7  1.00
RADIUS   N5O    C8  1.70
RADIUS   N5O    H8  1.00
RADIUS   N5O    C9  1.70
RADIUS   N5O    C10 1.70
RADIUS   N5O   1H5M 1.00
RADIUS   N5O   2H5M 1.00
RADIUS   N5O   3H5M 1.00
RADIUS   N5O    O5  1.40

#NEUTRAL------
#23456789A123456789B123456789C
#opt ub3lyp/lanl2dz nosymm geom=connectivity pop=chelpg scf(maxcycle=600)   Agnes 10/09
CHARGE   N5O-1  C1   0.41
CHARGE   N5O-1  O1  -0.66
CHARGE   N5O-1  C2  -0.24
CHARGE   N5O-1  H2   0.12
CHARGE   N5O-1  C3  -0.34
CHARGE   N5O-1  H3   0.13
CHARGE   N5O-1  C4   0.53
CHARGE   N5O-1  O4  -0.64
CHARGE   N5O-1  C5   0.51
CHARGE   N5O-1  C5M  0.32
CHARGE   N5O-1  C6  -0.28
CHARGE   N5O-1  H6   0.13
CHARGE   N5O-1  C7  -0.17
CHARGE   N5O-1  H7   0.10
CHARGE   N5O-1  C8  -0.15
CHARGE   N5O-1  H8   0.11
CHARGE   N5O-1  C9   0.04
CHARGE   N5O-1  C10 -0.28
CHARGE   N5O-1 1H5M -0.05
CHARGE   N5O-1 2H5M  0.01
CHARGE   N5O-1 3H5M  0.00
CHARGE   N5O-1  O5  -0.60


#TORSION  N5O    O2   C2   C1   O1   f        0.0         1    180.00  
#TORSION  N5O    C8   C9   C1   O1   f        0.0         1    180.00  

#TORSION  N5O    C7   C6   C5   C10  f        0.0         1      0.00 
#TORSION  N5O    H5   C5   C10  C4   f        0.0         1      0.00
#TORSION  N5O    C6   C7   C8   C9   f        0.0         1      0.00

#TORSION  N5O    C7   C8   C9   C1   f        0.0         1      0.00 
#TORSION  N5O    C5   C6   C7   C8   f        0.0         1      0.00
#TORSION  N5O    H5   C5   C6   C7   f        0.0         1    180.00
#TORSION  N5O    C6   C5   C10  C9   f        0.0         1    180.00 
#TORSION  N5O    C6   C5   C10  C4   f        0.0         1      0.00 

#TORSION  N5O    H5   C5   C10  C4   f        0.0         1      0.00

#ParaNam|Res  |Atom|Param/toggle
TRANS    N5O          t


#====================================
#        Res    #
#23456789012345678901234567890123
#-------|-----|----|----|----|----|
#SPIN     N5O   0     C9 - C10- C1
#SPIN     N5O   1     C8 - C5 - C10
#SPIN     N5O   2     C1 - C4 - C9

#=========================================================================
#        Res    #      Axis     Rotated_Atoms
#23456789012345678901234567890123
#-------|-----|----|---------|----|----|----|----|----|----|----|
ROTAMER  N5O   0     C1 - C4   WHOLE_CONF
ROTAMER  N5O   1     C9 - C10  WHOLE_CONF
ROTAMER  N5O   2     C2 - C7   WHOLE_CONF

#=========================================================================
#        GRP   #      BOND     AFFECTED_ATOMS
#123456789012345678901234567890
#-------|---|----|-|---------|----|----|----|----|----|----|----|----|----
ROTAMER  N5O   3     C5 - O5   C5M
#=========================================================================

